Plasma nanoscience: from nano-solids in plasmas to nano-plasmas in solids
The unique plasma-specific features and physical phenomena in the organization of
nanoscale soild-state systems in a broad range of elemental composition, structure, and …
nanoscale soild-state systems in a broad range of elemental composition, structure, and …
Development, applications and challenges of ReaxFF reactive force field in molecular simulations
As an advanced and new technology in molecular simulation fields, ReaxFF reactive force
field has been developed and widely applied during the last two decades. ReaxFF bridges …
field has been developed and widely applied during the last two decades. ReaxFF bridges …
Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF
Silicon (Si) has been recognized as a promising anode material for the next-generation high-
capacity lithium (Li)-ion batteries because of its high theoretical energy density. Recent in …
capacity lithium (Li)-ion batteries because of its high theoretical energy density. Recent in …
Molecular dynamics simulations for plasma‐surface interactions
Plasma‐surface interactions are in general highly complex due to the interplay of many
concurrent processes. Molecular dynamics simulations provide insight in some of these …
concurrent processes. Molecular dynamics simulations provide insight in some of these …
Oxygen interactions with silica surfaces: Coupled cluster and density functional investigation and the development of a new ReaxFF potential
We consider oxygen interactions with realistic silica surfaces, including both experimentally
observed nondefective surface reconstructions and experimentally observed surface …
observed nondefective surface reconstructions and experimentally observed surface …
Atomic-scale simulations of reactive oxygen plasma species interacting with bacterial cell walls
In recent years there has been growing interest in the use of low-temperature atmospheric
pressure plasmas for biomedical applications. Currently, however, there is very little …
pressure plasmas for biomedical applications. Currently, however, there is very little …
Influence of vacancy defects on the thermal stability of silicene: a reactive molecular dynamics study
The effect of vacancy defects on the structural properties and the thermal stability of free
standing silicene–a buckled structure of hexagonally arranged silicon atoms–is studied …
standing silicene–a buckled structure of hexagonally arranged silicon atoms–is studied …
Combining molecular dynamics with Monte Carlo simulations: implementations and applications
In this contribution, we present an overview of the various techniques for combining
atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of …
atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of …
Interaction of O and OH radicals with a simple model system for lipids in the skin barrier: a reactive molecular dynamics investigation for plasma medicine
J Van der Paal, S Aernouts… - Journal of Physics D …, 2013 - iopscience.iop.org
Plasma medicine has been claimed to provide a novel route to heal wounds and regenerate
skin, although very little is currently known about the elementary processes taking place. We …
skin, although very little is currently known about the elementary processes taking place. We …
Reactive dynamics simulation of monolayer and multilayer adsorption of glycine on Cu (110)
The process of mono-and multilayer adsorption of glycine on copper surface Cu (110) and
the preferred binding modes of the molecule were studied theoretically by means of …
the preferred binding modes of the molecule were studied theoretically by means of …